octyl 1-(aminomethyl)cyclopropane-1-carboxylate

C13H25NO2 — CID 115451044

IUPACoctyl 1-(aminomethyl)cyclopropane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1(CN)CC1
InChIInChI=1S/C13H25NO2/c1-2-3-4-5-6-7-10-16-12(15)13(11-14)8-9-13/h2-11,14H2,1H3
InChIKeyMMVZGRDYVSUELC-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.63
Rot. Bonds9

About octyl 1-(aminomethyl)cyclopropane-1-carboxylate

octyl 1-(aminomethyl)cyclopropane-1-carboxylate (PubChem CID 115451044) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is octyl 1-(aminomethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameoctyl 1-(aminomethyl)cyclopropane-1-carboxylate
PubChem CID115451044
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nameoctyl 1-(aminomethyl)cyclopropane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1(CN)CC1
InChIInChI=1S/C13H25NO2/c1-2-3-4-5-6-7-10-16-12(15)13(11-14)8-9-13/h2-11,14H2,1H3
InChIKeyMMVZGRDYVSUELC-UHFFFAOYSA-N
XLogP2.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

octyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 113309277
hexyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433864
heptyl 1-heptylcyclohexane-1-carboxylate
CID 118023619
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356
1-hexoxycarbonylcyclopropane-1-carboxylic acid
CID 90449499
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
pentyl 1-chlorocyclopropane-1-carboxylate
CID 164737985
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
dodecyl 1-aminocyclopentane-1-carboxylate;hydrochloride
CID 155387692
hexyl 1-aminocyclohexane-1-carboxylate
CID 61301911
octyl 1-cyanocyclopropane-1-carboxylate
CID 86056759

Frequently Asked Questions

What is the IUPAC name of octyl 1-(aminomethyl)cyclopropane-1-carboxylate?
The IUPAC name of octyl 1-(aminomethyl)cyclopropane-1-carboxylate (CID 115451044) is octyl 1-(aminomethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for octyl 1-(aminomethyl)cyclopropane-1-carboxylate?
The canonical SMILES for octyl 1-(aminomethyl)cyclopropane-1-carboxylate is CCCCCCCCOC(=O)C1(CN)CC1.
What is the InChIKey of octyl 1-(aminomethyl)cyclopropane-1-carboxylate?
The InChIKey is MMVZGRDYVSUELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-2-3-4-5-6-7-10-16-12(15)13(11-14)8-9-13/h2-11,14H2,1H3.
What are the key properties of octyl 1-(aminomethyl)cyclopropane-1-carboxylate?
octyl 1-(aminomethyl)cyclopropane-1-carboxylate has a molecular weight of 227.35 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1-(aminomethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 115451044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).